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1000 77 7 | Cheminformatics

Chemical : Azanediyldi(ethane-2,1-diyl) dimethanesulfonate--hydrogen chloride (1/1)

Casrn : 1000-77-7

MolName : Azanediyldi(ethane-2,1-diyl) dimethanesulfonate--hydrogen chloride (1/1)

MolecularFormula : HCl.C6H15NO6S2

Smiles : CS(OCCNCCOS(C)(=O)=O)(=O)=O.Cl

InChI : InChI=1S/C6H15NO6S2.ClH/c1-14(8,9)12-5-3-7-4-6-13-15(2,10)11;/h7H,3-6H2,1-2H3;1H

InChIK : UPORJNYUHRVAQG-UHFFFAOYSA-N

CanonicalSyTyLFy : 410dce12c9f599e5

TotalMolweight : 297.779

Molweight : 261.318

MonoisotopicMass : 261.034079

CLogP : -1.4921

CLogS : -0.463

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 181.68

Relative PSA : 0.48778

PolarSurfaceArea : 115.53

Druglikeness : 1.5333

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.73333

Molecula Flexibility : 0.72692

Molecular Complexity : 0.37701

Fragments : 2

Non HAtoms : 15

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 8

Sp3Atoms : 11

Symmetricatoms : 8

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100-40-3nonenonehighC8H12108.183-9.1684
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000-57-3highnonelowC6H16SSn238.969-7.4261
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-97-0highhighhighC6H12N4140.1891.5849
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-86-7nonenonenoneC10H14O150.22-2.4187
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-22-1highhighnoneC10H16N2164.2510.40939
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000-41-5nonenonelowC10H18O154.252-9.05
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100-09-4nonenonenoneC8H8O3152.149-1.597
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-75-4highhighhighC5H10N2O114.147-0.86877
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-99-2nonenonelowC12H27Al198.328-22.009
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000284-35-4nonenonehighC16H24O4280.363-11.936
100-81-2nonenonenoneC8H11N121.182-2.1005
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100009-23-2nonenonehighC17H22226.362-9.7346
10001-13-5nonenonehighC12H22N2O210.323.9217
10002-30-9nonenonenoneC12H9NOS215.2750.083087
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-66-3highnonehighC7H8O108.14-2.0846
100-67-4nonenonenoneK.C6H5O93.1047-2.2548